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Remove commrec from set_ddbox()
2018-02-14
Mark Abraham
Remove read_checkpoint_stat
e
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
Remove support for t
p
x versio
n
bef
o
re 58/gmx4
.
0
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Use
std::vec
t
o
r
for checkpoint
outputfiles
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Merge
b
ranch rel
e
ase-2016 into re
l
ease-2018
commit
|
commitdiff
|
tree
2018-02-14
Be
r
k
Hess
Fix
r
a
nge bug in
ad
d
_s
e
lect
i
o
n
_groups in tngi
o
.
cpp
commit
|
commitdiff
|
tree
2018-02-14
Aleksei I
u
pinov
Replace
t
h
e
remaining EX
P
ECT_DEA
T
H with EXPECT_D
E
A
T
H
_IF_SUP
P
.
.
.
commit
|
commitdiff
|
tree
2018-02-14
Aleksei Iupinov
Ad
d
DeviceBuffer as
a typedef for cl_m
e
m/device ponter
commit
|
commitdiff
|
tree
2018-02-14
Szilárd Páll
Remove b
a
rriers prevent
i
ng texture refe
r
ence races
commit
|
commitdiff
|
tree
2018-02-14
Berk
H
ess
F
ix grompp net
c
harge ch
e
ck
commit
|
commitdiff
|
tree
2018-02-14
Berk Hess
F
i
x
g
rompp net charge c
h
eck
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Prepare r
e
le
a
se note
s
for 201
8
.
1
commit
|
commitdiff
|
tree
2018-02-13
Mark Ab
r
aham
Use death test
o
nl
y
when supported
commit
|
commitdiff
|
tree
2018-02-13
Mark Ab
r
aham
Se
p
ar
a
te multisim from co
m
mrec
commit
|
commitdiff
|
tree
2018-02-12
M
a
rk Abraha
m
An
a
lyse threads on node before s
e
tting affini
t
ies
commit
|
commitdiff
|
tree
2018-02-12
Mark Ab
r
aham
Fix
read
i
ng old f
o
rce fiel
d
files
commit
|
commitdiff
|
tree
2018-02-09
Mark
Abraham
Merge bran
c
h
r
elease-201
8
commit
|
commitdiff
|
tree
2018-02-08
Mark Abra
h
am
M
e
r
g
e "Merge branch release-2016 into release-201
8
.
.
.
commit
|
commitdiff
|
tree
2018-02-08
Mar
k
A
braham
Merge br
a
nch
r
e
leas
e
-20
1
6 into
r
e
le
a
se-20
1
8
commit
|
commitdiff
|
tree
2018-02-08
Aleksei
Iupinov
E
n
a
ble debug FP excepti
o
ns wi
t
hout TPI, not
with TPI
commit
|
commitdiff
|
tree
2018-02-08
Mark Abraham
M
erge
"Merge branc
h
'releas
e
-2
0
18' into master"
commit
|
commitdiff
|
tree
2018-02-06
Mark A
b
r
aham
P
reven
t
log
f
i
l
e energy average printing
d
ividing by
.
.
.
commit
|
commitdiff
|
tree
2018-02-02
Aleksei
I
u
pi
n
ov
Don't prin
t
impossible
CUDA v
e
rsion numb
e
rs in
absence
.
.
.
commit
|
commitdiff
|
tree
2018-02-01
P
aul Bauer
A
dd
i
nforma
t
ion for
n
2
t
fil
e
format
commit
|
commitdiff
|
tree
2018-01-27
Mark Abraham
R
e
mov
e
unused d
e
c
l
arat
i
on
commit
|
commitdiff
|
tree
2018-01-25
Mark Ab
r
a
ha
m
Remove unu
s
ed fields of t_c
o
mmre
c
commit
|
commitdiff
|
tree
2018-01-25
Mark Abraham
Reduced i
n
clud
e
s
o
f
common headers
i
n headers
commit
|
commitdiff
|
tree
2018-01-25
M
ark
Abraham
Removed mdrun -m
u
lt
i
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Change
m
ulti-
s
im
tests t
o
use
-multidi
r
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Re
m
ove
g
m
x_inline
commit
|
commitdiff
|
tree
2018-01-24
Mark
A
braham
Tea
c
h include sort
e
r to igno
r
e
cmake
-
test
file
s
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Mov
e
W
indow
s
ic
c
c
onfig to pos
t
-subm
i
t testing
commit
|
commitdiff
|
tree
2018-01-24
Mar
k
Abra
h
am
Replace gmx_b
o
ol with bo
o
l in bitmask functions
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Remove sup
p
ort f
o
r
implicit solvation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraha
m
Remo
v
e
t
opology support for implicit s
o
l
va
t
ion
commit
|
commitdiff
|
tree
2018-01-23
Ale
k
sei Iupinov
Test PME CP
U
/GPU w
i
t
h
wall
s
and box scaling
commit
|
commitdiff
|
tree
2018-01-23
Aleksei Iupinov
Wrap
t
he
PME
t
est
i
ng loop in
a meth
o
d fo
r
e
xtensibility
commit
|
commitdiff
|
tree
2018-01-23
M
ark Abraham
P
rel
i
minary clea
n
up before
remo
v
ing if
d
e
f cpl
u
spl
u
s
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupinov
Ad
d
a d
e
a
t
h test
f
o
r
the du
p
li
c
a
te inputrec
keys ch
e
cking
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Mer
g
e "M
e
rge
b
ranch 'r
e
lease-2018' into
mast
e
r"
commit
|
commitdiff
|
tree
2018-01-19
Ale
k
sei Iupinov
R
enam
e
c
lass BiasR
e
ader
t
o str
u
ct B
i
asO
u
t
putS
e
tup
commit
|
commitdiff
|
tree
2018-01-19
Mark
A
b
raham
A
dd de
v
-guide docs
f
o
r
a
u
tomatic update of
r
egr
e
ssiontests
commit
|
commitdiff
|
tree
2018-01-19
Ale
k
sei Iupinov
Make
the
r
e
f
e
rence dat
a
variables local in GetIr
T
e
st
commit
|
commitdiff
|
tree
2018-01-19
Mark A
b
r
a
ham
Fixes
for iss
u
es
found by clang 6
commit
|
commitdiff
|
tree
2018-01-18
M
ark Abraham
Remove
support
f
or
B
lueGene
commit
|
commitdiff
|
tree
2018-01-18
Berk H
e
ss
Fix COMM removal on part of the system
commit
|
commitdiff
|
tree
2018-01-18
Paul Bau
e
r
Add contribut
i
on information to webpage
commit
|
commitdiff
|
tree
2018-01-17
A
l
ekse
i
Iupinov
Fix
b
ox scaling i
n
PME m
i
xed mo
d
e
commit
|
commitdiff
|
tree
2018-01-17
Berk Hess
Re-enab
l
e GPU with walls and 1 energy
g
r
ou
p
commit
|
commitdiff
|
tree
2018-01-16
Mark
A
braham
Merge "Merge release-2018 i
n
to master"
commit
|
commitdiff
|
tree
2018-01-16
Roland Schulz
Merge
release
-
20
1
8 into master
commit
|
commitdiff
|
tree
2018-01-16
Berk Hess
Avoid
m
drun echoin
g
"No o
p
tion -multi"
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Bumped version
for nex
t
p
a
t
ch release
commit
|
commitdiff
|
tree
2018-01-11
M
a
rk Abr
a
ham
Ve
r
sion 2018
commit
|
commitdiff
|
tree
2018-01-11
Ma
r
k
Abraham
Anno
u
nce in user
log file
s
that fe
a
tures
are de
p
recated
.
commit
|
commitdiff
|
tree
2018-01-11
R
o
l
a
nd Sc
h
ulz
Fix
G
MX_ENAB
L
E_AVX512_TESTS bein
g
i
nternal
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Fix auto
m
ate
d
GP
U
ID assignment
commit
|
commitdiff
|
tree
2018-01-10
Szilár
d
Pál
l
Us
e
r guide
u
pdates to GPU section
commit
|
commitdiff
|
tree
2018-01-10
Szilárd
P
áll
Release notes t
w
eak
s
commit
|
commitdiff
|
tree
2018-01-10
Mar
k
A
b
ra
h
am
Add r
e
lease notes to source re
p
o
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Improve pdb2gmx for nonstandard residue types
commit
|
commitdiff
|
tree
2018-01-10
Szilárd
P
áll
I
n
stall guide updates
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Pá
l
l
Enviro
n
me
n
t vari
a
ble doc
s
main
t
e
n
ance
commit
|
commitdiff
|
tree
2018-01-10
Alekse
i
Iupi
n
o
v
Do not print PME counter b
r
eakdo
w
n if it
'
s empty
commit
|
commitdiff
|
tree
2018-01-10
Ma
r
k Abraham
H
a
ndl
e
erroneou
s
command
line args
b
etter
commit
|
commitdiff
|
tree
2018-01-10
E
r
i
k
Lind
a
hl
C
larifi
e
d
gmx
rmsf documentation
commit
|
commitdiff
|
tree
2018-01-09
Mark A
b
raham
C
l
ea
n
up
u
ser guide for release
commit
|
commitdiff
|
tree
2018-01-09
M
a
rk
Abraha
m
Merge
branch release-2016 into
re
l
ease-
2
018
commit
|
commitdiff
|
tree
2018-01-09
B
e
rk He
s
s
D
o
n
o
t t
u
rn
on DLB at replica exchange
commit
|
commitdiff
|
tree
2018-01-04
Mark Ab
r
aham
Merge
b
ranch re
l
ease-2018
commit
|
commitdiff
|
tree
2018-01-04
Erik Linda
h
l
Implement ch
a
ng
e
s for C
M
a
ke policy 0068
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraham
Add test config o
f
G
PU build on
s
l
ave without GP
U
commit
|
commitdiff
|
tree
2018-01-04
Paul Bauer
Fix gmx msd whe
n
using COM r
e
moval and molecules
commit
|
commitdiff
|
tree
2018-01-03
Erik
Lindahl
Fix index error in gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Paul Bauer
Correct
d
ihedra
l
res
t
raint section in M
a
nua
l
commit
|
commitdiff
|
tree
2018-01-03
Erik Lind
a
hl
Avoid FTZ
triggerin
g
simd test failu
r
e
s
commit
|
commitdiff
|
tree
2018-01-02
Erik Lind
a
hl
Fix Op
e
nCL com
p
i
l
es on
Mac OS
commit
|
commitdiff
|
tree
2018-01-02
E
r
i
k
L
i
ndahl
Impr
o
v
e
manual from comments by
G
ang Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik
L
indahl
Make it expl
i
cit t
h
at time
u
n
its ap
p
ly
to begin
/
e
nd
.
.
.
commit
|
commitdiff
|
tree
2018-01-02
E
rik Lindah
l
Don't r
e
quire matching names betw
e
e
n
rtp and
t
d
b files
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't write reference pull
g
r
oup
0
to log
commit
|
commitdiff
|
tree
2017-12-30
Mark A
b
raham
First release candi
d
ate for versi
o
n
2
0
18
commit
|
commitdiff
|
tree
2017-12-26
Er
i
k
L
i
n
d
ah
l
Fix b
u
ilds on
ARM
& c
l
ar
i
fy
(
A
R
M) GPU
sup
p
o
r
t
commit
|
commitdiff
|
tree
2017-12-22
Mark Abraha
m
M
e
r
g
e branc
h
r
elease-2016 into relea
s
e-2018
commit
|
commitdiff
|
tree
2017-12-21
Mark
A
braham
Mer
g
e branch relea
s
e-5-
1
into r
e
lease-2016
commit
|
commitdiff
|
tree
2017-12-21
Mar
k
Abraham
Bump min
o
r versi
o
n f
o
r theoreti
c
al new releas
e
commit
|
commitdiff
|
tree
2017-12-21
Pasca
l
Merz
Do
c
umen
t
atio
n
and fixe
s
f
or physical va
l
id
a
tio
n
commit
|
commitdiff
|
tree
2017-12-21
Mark Abrah
a
m
Update double-pr
e
cision
t
e
st configurations
commit
|
commitdiff
|
tree
2017-12-21
Roland S
c
hulz
Update checks
f
o
r
BuildOwnFFT
commit
|
commitdiff
|
tree
2017-12-20
Mar
k
Abraham
Use new def
a
ultRealTolerance
(
) to stabilis
e
some tests
commit
|
commitdiff
|
tree
2017-12-20
Ma
r
k A
b
raham
Mer
g
e
"Merg
e
br
a
nch
r
elease-2016 into release-2018
.
.
.
commit
|
commitdiff
|
tree
2017-12-20
Mark
A
braham
Merge bra
n
ch
r
elease-2016 into r
e
lease-2018
commit
|
commitdiff
|
tree
2017-12-19
M
a
rk Abra
h
am
Thir
d
beta re
l
ease of 2018
commit
|
commitdiff
|
tree
2017-12-19
Mar
k
Abraham
F
i
x table
t
ests an
d
improve tab
l
e construction
commit
|
commitdiff
|
tree
2017-12-19
Ber
k
H
ess
Mak
e
oversu
b
s
c
r
iption warning consistent
commit
|
commitdiff
|
tree
2017-12-19
C
arsten Kutzner
Fix electric fiel
d
.
m
dp documentatio
n
commit
|
commitdiff
|
tree
2017-12-19
Er
i
k L
i
n
d
a
h
l
Use re
d
uced
default tolerance
s
for tpx compa
r
iso
n
commit
|
commitdiff
|
tree
2017-12-18
Rol
a
nd Schulz
Fix cm
a
ke
erro
r
with emacs l
o
ck fi
l
es in place
commit
|
commitdiff
|
tree
2017-12-17
Roland Schulz
Ch
a
nge av
x
_128_fma buil
d
t
o do
u
ble
commit
|
commitdiff
|
tree
2017-12-17
R
ola
n
d Schulz
Support Simd4N for SimdRea
l
W
i
dth<4
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Fix PBC error in gmx_spatial
commit
|
commitdiff
|
tree
next